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ASINEX-ZINC04038249

 MMsINC code: MMs00297916
Type: Neutral
Formula: C19H20FN7O2
SMILES:   Fc1ccc(cc1)Cn1c2c(nc1NCCCn1ccnc1)N(C)C(=O)NC2=O
InChI:   InChI=1/C19H20FN7O2/c1-25-16-15(17(28)24-19(25)29)27(11-13-3-5-14(20)6-4-13)18(23-16)22-7-2-9-26-10-8-21-12-26/h3-6,8,10,12H,2,7,9,11H2,1H3,(H,22,23)(H,24,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.23941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.414 g/mol  logS: -3.74974  SlogP: 2.6016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734304  Sterimol/B1: 2.30043  Sterimol/B2: 2.55824  Sterimol/B3: 4.95877
  Sterimol/B4: 10.9889  Sterimol/L: 16.8589 
 
 Surface and Volume Properties
  Accessible surface: 655.506  Positive charged surface: 458.818  Negative charged surface: 196.687  Volume: 358.75
  Hydrophobic surface: 472.278  Hydrophilic surface: 183.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.